[Wien] k-selectivity for RXES simulation ?

[Cormac McGuinness]

Dear Peter

I look forward greatly to see what will emerge.

Cormac

On Fri, 2008-07-11 at 08:57 +0200, Peter Blaha wrote:
> Unfortunately such tools are not yet present in an automatic way (in 
> standard WIEN2k). So far I was always manually inspecting the 
> bandstructure and than using "hand waving" arguments why there should be 
> a shift in the spectra depending on excitation energies.
> 
> However, I'm interested in this topic and will come back to you.
> 
> Cormac McGuinness schrieb:
> > Dear Wien2k users
> >  
> > Finally, my question(s) are as follows:
> > 
> > 1) In order to simulate the RXES spectra near threshold is there a simple tool
> > to select by looking at specific energies within the conduction band a list of
> > k-points at that energy where there are states available ?
> > 
> > 2) If I had such a list can I then just provide that to either tetra or qtl in
> > order to select the partial density of states (projected along specific axes)
> > arising ONLY from those selected k-points ?
> > 
> > Caveat: I am not a programmer! - but perhaps the tools are already in place ?
> > 
> > 
> > Yours
> > 
> 
-- 
Dr. Cormac McGuinness, PhD. etc., Lecturer, School of Physics,
Trinity College, Dublin 2, Ireland. Cormac.McGuinness at tcd.ie
Telephone: +353 1 8963547 Fax: +353 1 6711759 Office: SNIAM 3.17